cis-resveratrol
  Mrv2104 06072104212D          

 19 20  0  0  0  0            999 V2000
   13.0493   -6.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6367   -5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0493   -8.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993   -8.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6367   -8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993   -6.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993   -5.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618   -5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6367   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117   -5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117   -8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5743   -6.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5743   -5.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993   -9.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618   -4.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8742   -6.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0493   -5.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000335

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-

> <INCHI_KEY>
LUKBXSAWLPMMSZ-UPHRSURJSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.247

> <EXACT_MASS>
228.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014208848047387198

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64697428169282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.4023908863333325

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.628094559528252

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.993489164415603

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678025720766968

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
67.45550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-resveratrol

> <JCHEM_VEBER_RULE>
0

$$$$